GENERAL INFO

Title: 000017751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -629.201586440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0549 -0.0584 -0.0157 0.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2952 -105.8071 -107.3936 -0.4629 -0.0238 -0.1537

JOB |

Energies

Energy Value Units
SCF Done: -629.201578638 Eh
Zero-point correction 0.464477 Eh
Thermal correction to Energy 0.486705 Eh
Thermal correction to Enthalpy 0.487649 Eh
Thermal correction to Gibbs Free Energy 0.409807 Eh
Sum of electronic and zero-point Energies -628.737102 Eh
Sum of electronic and thermal Energies -628.714874 Eh
Sum of electronic and thermal Enthalpies -628.713930 Eh
Sum of electronic and thermal Free Energies -628.791771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0552 -0.0567 -0.0190 0.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2858 -105.8009 -107.4054 -0.4965 -0.0481 -0.0573

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